Gmx mdrun is stuck at step=0

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21

Could you post the .gro file (that crashes) somewhere?

22

input.txt (351.6 KB)
This is the gro file but i have changed this to a txt file

23

Thanks. Something must have gone wrong when you generated that initial configuration. Residues 2 and 3 are exactly on top of each other. I suspect more overlap, but I started from atom 185 and found it on top of atom 285.

24

Thank you very much for your help and your time!!
Yes there were multiple overlaps.
Now its running!

Thank you again!